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Diss Factsheets

Toxicological information

Endpoint summary

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Administrative data

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

Not mutagenic in Bacteria, based on the results from evaluations using three QSAR models (Nexus Derek, Leadscope and Toxtree, WoE, Kr.2).

Link to relevant study records

Referenceopen allclose all

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
10/10/2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
Toxtree v3.1.0

2. MODEL (incl. version number)
Toxtree profiler: In vitro mutagenicity (Ames test) alerts by ISS

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached reports

6. ADEQUACY OF THE RESULT
See attached reports
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR result
GLP compliance:
no
Target gene:
Not applicable
Species / strain / cell type:
bacteria, other: Salmonella typhimurium
Cytokinesis block (if used):
Not applicable
Metabolic activation:
not applicable
Metabolic activation system:
Not applicable
Test concentrations with justification for top dose:
Not applicable
Vehicle / solvent:
Not applicable
Details on test system and experimental conditions:
QSAR study
Rationale for test conditions:
Not applicable
Evaluation criteria:
Not applicable
Statistics:
Not applicable
Key result
Species / strain:
not specified
Genotoxicity:
positive
Additional information on results:
QSAR study result:
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde is positive for in vitro mutagenicity in Salmonella typhimurium.
Toxtree Profiler used:
In vitro mutagenicity (Ames test) alerts by ISS
Remarks on result:
mutagenic potential (based on QSAR/QSPR prediction)
Conclusions:
Toxtree evaluation showed alerts for mutagenicity.
Executive summary:

Toxtree v3.1.0  was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.


The query structure does match structural alerts or examples for (bacterial in vitro) mutagenicity in Toxtree.


Toxtree evaluation showed  alerts for mutagenicity in Salmonella typhimurium.

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
28 September 2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
DEREK is a validated (Q)SAR software, widely used to predict genotoxicity properties.
Justification for type of information:
1. SOFTWARE
Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.

2. MODEL (incl. version number)
Derek KB 2020 1.0. Version 1.0. Last Modified Date: 26/03/2020 09:28:54. Certified by: Lhasa Limited, Leeds, Yorkshire, UK.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
Software used: Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.
GLP compliance:
no
Type of assay:
other: Derek Nexus evaluation for mutagenicity
Target gene:
Not applicable
Species / strain / cell type:
bacteria, other: Salmonella typhimurium and Escherichia coli
Additional strain / cell type characteristics:
not applicable
Metabolic activation:
not applicable
Test concentrations with justification for top dose:
Not applicable
Vehicle / solvent:
Not applicable
Details on test system and experimental conditions:
Not applicable
Rationale for test conditions:
Not applicable
Evaluation criteria:
Not applicable
Statistics:
Not applicable
Key result
Species / strain:
bacteria, other: Salmonella typhimurium and Escherichia coli
Metabolic activation:
not applicable
Genotoxicity:
negative
Cytotoxicity / choice of top concentrations:
other: not applicable
Vehicle controls validity:
not applicable
Untreated negative controls validity:
not applicable
Positive controls validity:
not applicable
Additional information on results:
Mutagenicity in vitro in bacterium is INACTIVE: No misclassified or unclassified features
Mutagenicity in vitro in Escherichia coli is INACTIVE: No misclassified or unclassified features
Mutagenicity in vitro in Salmonella typhimurium is INACTIVE: No misclassified or unclassified features

Details
The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.

None

Conclusions:
DEREK Nexus evaluation showed no alerts for mutagenicity in bacteria.
Executive summary:

DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.


 


The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test.


 


DEREK Nexus evaluation showed no alerts for mutagenicity in bacteria.

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
10-10-2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Leadscope

2. MODEL (incl. version number)
Leadscope Model Applier v3.0.0-30

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CCC(C1(C)C)CC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached reports

6. ADEQUACY OF THE RESULT
See attached reports
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR result
GLP compliance:
no
Type of assay:
other: not applicable
Target gene:
Not applicable
Species / strain / cell type:
bacteria, other: Salmonella typhimurium and Escherichia coli
Cytokinesis block (if used):
Not applicable
Metabolic activation:
not applicable
Metabolic activation system:
Not applicable
Test concentrations with justification for top dose:
Not applicable
Vehicle / solvent:
Not applicable
Details on test system and experimental conditions:
QSAR result
Rationale for test conditions:
Not applicable
Evaluation criteria:
Not applicable
Statistics:
Not applicable
Key result
Species / strain:
other: S.typhimurium and E.Coli
Metabolic activation:
not applicable
Genotoxicity:
negative
Cytotoxicity / choice of top concentrations:
other: not applicable
Vehicle controls validity:
other: not applicable
Untreated negative controls validity:
other: not applicable
True negative controls validity:
other: not applicable
Positive controls validity:
other: not applicable
Additional information on results:
The following Leadscope Model Applier Suites were used in the prediction of toxicity calls for the structure: Genetox Statistical
Predicted result: Negative for Gene mutation
Conclusions:
Leadscope evaluation showed no alerts for mutagenicity.
Executive summary:

Leadscope Model Applier v3.0.0-30 was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde


The query structure was predicted as negative for (bacterial in vitro) mutagenicity in Leadscope.


 Leadscope evaluation showed no alerts for mutagenicity.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (negative)

Genetic toxicity in vivo

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Three QSARs predictions are available and considered as WoE (Kr.2)

- DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde.The query structure does not match any structural alerts or examples for (bacterial in vitro) mutagenicity in Derek. Additionally, the query structure does not contain any unclassified or misclassified features and is consequently predicted to be inactive in the bacterial in vitro (Ames) mutagenicity test. DEREK Nexus evaluation showed no alerts for mutagenicity in bacteria.

- Leadscope Model Applier v3.0.0-30 was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde. The query structure was predicted as negative for (bacterial in vitro) mutagenicity in Leadscope. Leadscope evaluation showed no alerts for mutagenicity.

- Toxtree v3.1.0  was used to predict the mutagenicity of 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde. The query structure does match structural alerts or examples for (bacterial in vitro) mutagenicity in Toxtree. Toxtree evaluation showed  alerts for mutagenicity in Salmonella typhimurium.

Combining the results from these 3 QSAR models, we can reach a consensus that the substance as non-mutagenic in bacteria as at least one Structural Alert system out of two models applied (Nexus DEREK in this case) provided a negative result which was further confirmed applying a Statistical QSAR (Leadscope in this case) which also provided a negative result for this endpoint.

Therefore, based on these QSARs evaluation and by WoE approach, the test substance is considered as not mutagenic in bacteria.

The mutagenicity of Campholen aldehyde was studied with the mutant strain TA100 ofSalmonella typhimuriumusing the standard plate incorporation assay with and without liver homogenates (S9) as the metabolic activation system. Campholen aldehyde was tested in concentrations of 15 to 5000 µg per plate in the presence and absence of S9. In the absence and presence of S9-mix, Campholen aldehyde was slightly bacteriotoxic towards the strain TA100 at 1500 µg/plate and at 5000 µg/plate background lawn was nearly absent and no revertants were found. In the concentration range investigated, Campholen aldehyde did not induce any increase in the mutation frequency of the tester strain TA100 in the presence and absence of a metabolic activation system. These results indicate that Campholen aldehyde, under the experimental conditions described, was not mutagenic toSalmonella typhimuriumstrain TA100 in the presence and absence of a metabolising system.

 

 

 

Justification for classification or non-classification

Harmonized classification:

The substance has no harmonized classification for human health according to the Regulation (EC) No. 1272/2008.

 

Self classification:

Based on the available data, no additional classification is proposed regarding genetic toxicity according to the Annex I of the Regulation (EC) No. 1272/2008 (CLP) and to the GHS.